Remoxipride

The Remoxipride, with the CAS registry number 80125-14-0, is also known as (S)-3-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,6-dimethoxybenzamide. This chemical's molecular formula is C₁₆H₂₃BrN₂O₃ and molecular weight is 371.27. Its IUPAC name is called 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide. This chemical's classification codes are Antipsychotic; Antipsychotic agents; Central Nervous System Agents; Central Nervous System Depressants; Dopamine Agents; Dopamine antagonists; Neurotransmitter Agents; Psychotropic Drugs; Tranquilizing Agents. Remoxipride is an atypical antipsychotic which was previously used in Europe for the treatment of schizophrenia but was withdrawn due to toxicity concerns.

Physical properties of Remoxipride: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 5.98; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 90.27 cm³; (14)Molar Volume: 287.3 cm³; (15)Surface Tension: 39.5 dyne/cm; (16)Density: 1.292 g/cm³; (17)Flash Point: 219.8 °C; (18)Enthalpy of Vaporization: 69.69 kJ/mol; (19)Boiling Point: 439.9 °C at 760 mmHg; (20)Vapour Pressure: 6.17E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC
(2)Isomeric SMILES: CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC
(3)InChI: InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
(4)InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N

The toxicity data is as follows: